GENERAL INFO

Title: 000287038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3Cl5O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2718.28692649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8648 -4.5162 -0.0519 4.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6115 -117.4351 -115.0652 -3.6622 -1.2604 0.1950

JOB |

Energies

Energy Value Units
SCF Done: -2718.28693692 Eh
Zero-point correction 0.083286 Eh
Thermal correction to Energy 0.098445 Eh
Thermal correction to Enthalpy 0.099389 Eh
Thermal correction to Gibbs Free Energy 0.039134 Eh
Sum of electronic and zero-point Energies -2718.203651 Eh
Sum of electronic and thermal Energies -2718.188492 Eh
Sum of electronic and thermal Enthalpies -2718.187548 Eh
Sum of electronic and thermal Free Energies -2718.247802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5246 4.5647 -0.1819 4.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0132 -118.3636 -115.0821 -3.8824 1.4224 -0.1921

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